ChemSpider 2D Image | ISOPROPYL LAUROYL SARCOSINATE | C18H35NO3

ISOPROPYL LAUROYL SARCOSINATE

  • Molecular FormulaC18H35NO3
  • Average mass313.475 Da
  • Monoisotopic mass313.261688 Da
  • ChemSpider ID8102480

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

11VN1&1VOY1&1 [WLN]
230309-38-3 [RN]
Glycine, N-methyl-N-(1-oxododecyl)-, 1-methylethyl ester [ACD/Index Name]
ISOPROPYL LAUROYL SARCOSINATE
Isopropyl N-dodecanoyl-N-methylglycinate [ACD/IUPAC Name]
Isopropyl N-dodecanoylsarcosinate
Isopropyl N-lauroylsarcosinate
Isopropyl-N-dodecanoyl-N-methylglycinat [German] [ACD/IUPAC Name]
N-Dodecanoyl-N-méthylglycinate d'isopropyle [French] [ACD/IUPAC Name]
2-(lauroyl-methyl-amino)acetic acid isopropyl ester
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LYR06W430J [DBID]
UNII:LYR06W430J [DBID]
UNII-LYR06W430J [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 409.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 201.2±24.0 °C
Index of Refraction: 1.457
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8721.35
ACD/KOC (pH 5.5): 23028.22
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8721.36
ACD/KOC (pH 7.4): 23028.22
Polar Surface Area: 47 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 333.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-006  (Modified Grain method)
    Subcooled liquid VP: 1.8E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2627
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0993 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -5.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0911
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8908  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0989  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7444
   Biowin6 (MITI Non-Linear Model):   0.8191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0759
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0024 Pa (1.8E-005 mm Hg)
  Log Koa (Koawin est  ): 10.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00125 
       Octanol/air (Koa) model:  0.0188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0432 
       Mackay model           :  0.0909 
       Octanol/air (Koa) model:  0.601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7327 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.494 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0671 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6625
      Log Koc:  3.821 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.315E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.590  days   
  Kb Half-Life at pH 7:     185.901  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.439 (BCF = 274.8)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+004  hours   (563.2 days)
    Half-Life from Model Lake : 1.476E+005  hours   (6150 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.305           6.99         1000       
   Water     12.7            360          1000       
   Soil      54.9            720          1000       
   Sediment  32              3.24e+003    0          
     Persistence Time: 764 hr




                    

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